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Simulation of electron energy loss spectra of nanomaterials with linear-scaling density functional theory
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Tait, Edward W., Racliff, Laura E., Payne, Mike C., Haynes, Peter D. and Hine, Nicholas (2016) Simulation of electron energy loss spectra of nanomaterials with linear-scaling density functional theory. Journal of Physics: Condensed Matter, 28 (19). doi:10.1088/0953-8984/28/19/195202
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Official URL: http://dx.doi.org/10.1088/0953-8984/28/19/195202
Abstract
Experimental techniques for Electron Energy Loss Spectroscopy (EELS) combine high energy resolution with high spatial resolution. They are therefore powerful tools for investigating the local electronic structure of complex systems such as nanostructures, interfaces and even individual defects. Interpretation of experimental electron energy loss spectra is often challenging and can require theoretical modelling of candidate structures, which themselves may be large and complex, beyond the capabilities of traditional cubic-scaling density functional theory. In this work, we present functionality to compute electron energy loss spectra within the ONETEP linear-scaling density functional theory code. We first demonstrate that simulated spectra agree with those computed using conventional plane wave pseudopotential methods to a high degree of precision. The ability of onetep to tackle large problems is then exploited to investigate convergence of spectra with respect to supercell size. Finally, we apply the novel functionality to a study of the electron energy loss spectra of defects on the (101) surface of an anatase slab and determine concentrations of defects which might be experimentally detectable.
| Item Type: | Journal Article | ||||||||
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| Subjects: | Q Science > QC Physics Q Science > QD Chemistry T Technology > TJ Mechanical engineering and machinery |
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| Divisions: | Faculty of Science > Physics | ||||||||
| Library of Congress Subject Headings (LCSH): | Electron energy loss spectroscopy, Energy dissipation, Titanium dioxide | ||||||||
| Journal or Publication Title: | Journal of Physics: Condensed Matter | ||||||||
| Publisher: | Institute of Physics Publishing Ltd. | ||||||||
| ISSN: | 0953-8984 | ||||||||
| Official Date: | 20 April 2016 | ||||||||
| Dates: |
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| Volume: | 28 | ||||||||
| Number: | 19 | ||||||||
| Number of Pages: | 20 | ||||||||
| DOI: | 10.1088/0953-8984/28/19/195202 | ||||||||
| Status: | Peer Reviewed | ||||||||
| Publication Status: | Published | ||||||||
| Access rights to Published version: | Open Access | ||||||||
| Funder: | Engineering and Physical Sciences Research Council (EPSRC), Higher Education Funding Council for England (HEFCE), Science and Technology Facilities Council (Great Britain) (STFC), Great Britain. Department of the Environment (DOE), Winton Programme for the Physics of Sustainability | ||||||||
| Grant number: | EP/G037221/1 (EPSRC), DE-AC02-06CH11357 (DOE), EP/J015059/1 (EPSRC) |
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